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Product Details of [ 543906-09-8 ]

CAS No. :543906-09-8 MDL No. :MFCD18633263
Formula : C19H23NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZFPZEYHRWGMJCV-ZHALLVOQSA-N
M.W : 313.39 Pubchem ID :9926832
Synonyms :
AFQ056
Chemical Name :(3aR,4S,7aR)-Methyl 4-hydroxy-4-(m-tolylethynyl)octahydro-1H-indole-1-carboxylate

Calculated chemistry of [ 543906-09-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.53
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 92.87
TPSA : 49.77 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.48
Log Po/w (XLOGP3) : 2.85
Log Po/w (WLOGP) : 2.42
Log Po/w (MLOGP) : 2.81
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.86

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.64
Solubility : 0.0719 mg/ml ; 0.000229 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.0876 mg/ml ; 0.000279 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.43
Solubility : 0.116 mg/ml ; 0.000369 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.15

Safety of [ 543906-09-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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Technical Information

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